Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106912/Gau-2039.inp" -scrdir="/home/scan-user-1/run/106912/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9016488.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ S(CH3)3+ Frequency 6-31G B3LYP ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.00002 0.00005 -0.52142 C 0.37149 -1.60106 0.26552 H -0.37771 -2.3149 -0.08214 H 1.35802 -1.91256 -0.08298 H 0.3504 -1.50764 1.3527 C -1.57235 0.4788 0.26556 H -1.816 1.48455 -0.08204 H -2.33535 -0.21982 -0.08299 H -1.48094 0.45033 1.35273 C 1.20088 1.12218 0.26556 H 2.1936 0.83059 -0.08261 H 0.97711 2.13239 -0.08247 H 1.13102 1.05676 1.35273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000018 0.000049 -0.521422 2 6 0 0.371490 -1.601063 0.265516 3 1 0 -0.377711 -2.314896 -0.082137 4 1 0 1.358020 -1.912559 -0.082979 5 1 0 0.350400 -1.507635 1.352696 6 6 0 -1.572350 0.478800 0.265564 7 1 0 -1.815997 1.484547 -0.082043 8 1 0 -2.335346 -0.219821 -0.082985 9 1 0 -1.480941 0.450331 1.352730 10 6 0 1.200885 1.122179 0.265556 11 1 0 2.193598 0.830585 -0.082606 12 1 0 0.977109 2.132390 -0.082471 13 1 0 1.131017 1.056765 1.352731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822320 0.000000 3 H 2.386335 1.091660 0.000000 4 H 2.386330 1.091659 1.781751 0.000000 5 H 2.430683 1.091391 1.800156 1.800118 0.000000 6 C 1.822300 2.846813 3.058234 3.798309 2.970648 7 H 2.386329 3.798274 4.062565 4.649163 3.962941 8 H 2.386279 3.058798 2.867346 4.062796 3.306490 9 H 2.430706 2.970143 3.304912 3.962854 2.680940 10 C 1.822273 2.846743 3.798202 3.058726 2.970037 11 H 2.386273 3.058460 4.062718 2.867583 3.305260 12 H 2.386280 3.798229 4.649074 4.062845 3.962607 13 H 2.430707 2.970348 3.962727 3.306006 2.680580 6 7 8 9 10 6 C 0.000000 7 H 1.091660 0.000000 8 H 1.091660 1.781739 0.000000 9 H 1.091373 1.800122 1.800108 0.000000 10 C 2.846888 3.058384 3.798338 2.970777 0.000000 11 H 3.798334 4.062575 4.649160 3.963208 1.091661 12 H 3.058632 2.867253 4.062666 3.306227 1.091661 13 H 2.970550 3.305520 3.963158 2.681434 1.091380 11 12 13 11 H 0.000000 12 H 1.781724 0.000000 13 H 1.800119 1.800128 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000018 -0.000049 -0.521422 2 6 0 -0.372172 1.600904 0.265516 3 1 0 0.376725 2.315056 -0.082137 4 1 0 -1.358835 1.911980 -0.082979 5 1 0 -0.351042 1.507485 1.352696 6 6 0 1.572554 -0.478130 0.265564 7 1 0 1.816630 -1.483773 -0.082043 8 1 0 2.335252 0.220816 -0.082985 9 1 0 1.481133 -0.449700 1.352730 10 6 0 -1.200406 -1.122691 0.265556 11 1 0 -2.193244 -0.831520 -0.082606 12 1 0 -0.976200 -2.132807 -0.082471 13 1 0 -1.130566 -1.057247 1.352731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092925 5.9087547 3.6684022 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9674848212 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683274646 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18909053. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.40D-15 2.38D-09 XBig12= 3.65D+01 2.75D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.40D-15 2.38D-09 XBig12= 2.24D+00 7.24D-01. 39 vectors produced by pass 2 Test12= 4.40D-15 2.38D-09 XBig12= 6.28D-02 6.44D-02. 39 vectors produced by pass 3 Test12= 4.40D-15 2.38D-09 XBig12= 1.11D-04 2.00D-03. 39 vectors produced by pass 4 Test12= 4.40D-15 2.38D-09 XBig12= 1.01D-07 6.91D-05. 10 vectors produced by pass 5 Test12= 4.40D-15 2.38D-09 XBig12= 5.32D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 4.40D-15 2.38D-09 XBig12= 2.65D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 with 42 vectors. Isotropic polarizability for W= 0.000000 47.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16713 -10.41825 -10.41825 -10.41825 -8.22566 Alpha occ. eigenvalues -- -6.18827 -6.18827 -6.18216 -1.06921 -0.92094 Alpha occ. eigenvalues -- -0.92093 -0.81209 -0.66865 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60258 -0.58065 -0.58065 Alpha occ. eigenvalues -- -0.51518 Alpha virt. eigenvalues -- -0.17625 -0.17623 -0.13415 -0.09927 -0.05817 Alpha virt. eigenvalues -- -0.05816 -0.05755 -0.02774 -0.02773 -0.00491 Alpha virt. eigenvalues -- -0.00485 0.01353 0.16082 0.17608 0.17609 Alpha virt. eigenvalues -- 0.23372 0.23373 0.25283 0.37276 0.39643 Alpha virt. eigenvalues -- 0.39643 0.45557 0.48813 0.48816 0.56393 Alpha virt. eigenvalues -- 0.58623 0.59300 0.59306 0.65034 0.65034 Alpha virt. eigenvalues -- 0.65526 0.66918 0.71083 0.71086 0.71736 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80392 0.80393 1.09245 Alpha virt. eigenvalues -- 1.10806 1.10811 1.21627 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31730 1.31731 1.39902 1.74942 1.81876 Alpha virt. eigenvalues -- 1.81878 1.82575 1.82576 1.84428 1.84428 Alpha virt. eigenvalues -- 1.87320 1.87321 1.89738 1.91330 1.91332 Alpha virt. eigenvalues -- 2.14987 2.14989 2.15197 2.15330 2.16362 Alpha virt. eigenvalues -- 2.16363 2.38502 2.42256 2.42259 2.59513 Alpha virt. eigenvalues -- 2.59513 2.62135 2.63280 2.63879 2.63880 Alpha virt. eigenvalues -- 2.93712 2.98995 2.98995 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21836 3.22620 3.22620 3.70244 Alpha virt. eigenvalues -- 4.20645 4.23998 4.23999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970599 0.250699 -0.030561 -0.030563 -0.032237 0.250687 2 C 0.250699 5.163135 0.381866 0.381871 0.376169 -0.030167 3 H -0.030561 0.381866 0.462082 -0.014820 -0.018435 -0.000575 4 H -0.030563 0.381871 -0.014820 0.462068 -0.018441 0.002102 5 H -0.032237 0.376169 -0.018435 -0.018441 0.492260 -0.004111 6 C 0.250687 -0.030167 -0.000575 0.002102 -0.004111 5.163125 7 H -0.030559 0.002102 0.000001 -0.000053 0.000005 0.381866 8 H -0.030565 -0.000574 0.001492 0.000001 -0.000283 0.381871 9 H -0.032235 -0.004113 -0.000283 0.000005 0.004038 0.376172 10 C 0.250690 -0.030172 0.002102 -0.000572 -0.004115 -0.030165 11 H -0.030564 -0.000573 0.000001 0.001491 -0.000283 0.002102 12 H -0.030562 0.002102 -0.000053 0.000001 0.000005 -0.000575 13 H -0.032235 -0.004114 0.000005 -0.000283 0.004041 -0.004110 7 8 9 10 11 12 1 S -0.030559 -0.030565 -0.032235 0.250690 -0.030564 -0.030562 2 C 0.002102 -0.000574 -0.004113 -0.030172 -0.000573 0.002102 3 H 0.000001 0.001492 -0.000283 0.002102 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000572 0.001491 0.000001 5 H 0.000005 -0.000283 0.004038 -0.004115 -0.000283 0.000005 6 C 0.381866 0.381871 0.376172 -0.030165 0.002102 -0.000575 7 H 0.462083 -0.014821 -0.018437 -0.000576 0.000001 0.001493 8 H -0.014821 0.462074 -0.018440 0.002102 -0.000053 0.000001 9 H -0.018437 -0.018440 0.492254 -0.004109 0.000005 -0.000283 10 C -0.000576 0.002102 -0.004109 5.163142 0.381869 0.381867 11 H 0.000001 -0.000053 0.000005 0.381869 0.462078 -0.014821 12 H 0.001493 0.000001 -0.000283 0.381867 -0.014821 0.462080 13 H -0.000283 0.000005 0.004034 0.376173 -0.018439 -0.018437 13 1 S -0.032235 2 C -0.004114 3 H 0.000005 4 H -0.000283 5 H 0.004041 6 C -0.004110 7 H -0.000283 8 H 0.000005 9 H 0.004034 10 C 0.376173 11 H -0.018439 12 H -0.018437 13 H 0.492250 Mulliken charges: 1 1 S 0.557405 2 C -0.488229 3 H 0.217179 4 H 0.217194 5 H 0.201388 6 C -0.488222 7 H 0.217179 8 H 0.217190 9 H 0.201392 10 C -0.488237 11 H 0.217187 12 H 0.217183 13 H 0.201393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557405 2 C 0.147531 6 C 0.147539 10 C 0.147525 APT charges: 1 1 S 0.388575 2 C -0.005959 3 H 0.082649 4 H 0.082655 5 H 0.044478 6 C -0.005997 7 H 0.082652 8 H 0.082650 9 H 0.044494 10 C -0.006001 11 H 0.082656 12 H 0.082649 13 H 0.044498 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.388575 2 C 0.203824 6 C 0.203799 10 C 0.203802 Electronic spatial extent (au): = 413.8311 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9641 Tot= 0.9641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8908 YY= -22.8917 ZZ= -30.6364 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5812 ZZ= -5.1634 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9100 YYY= 2.3331 ZZZ= 5.4589 XYY= -1.9087 XXY= -2.3346 XXZ= -0.7881 XZZ= -0.0011 YZZ= 0.0010 YYZ= -0.7873 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1060 YYYY= -194.0845 ZZZZ= -76.4085 XXXY= 0.0016 XXXZ= 1.6301 YYYX= -0.0024 YYYZ= 1.9939 ZZZX= -0.0013 ZZZY= 0.0009 XXYY= -64.6980 XXZZ= -50.5114 YYZZ= -50.5138 XXYZ= -1.9975 YYXZ= -1.6275 ZZXY= 0.0002 N-N= 1.859674848212D+02 E-N=-1.583558234133D+03 KE= 5.151298414221D+02 Exact polarizability: 52.232 -0.001 52.230 0.000 0.000 39.242 Approx polarizability: 72.283 -0.001 72.280 0.000 0.000 57.981 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.2551 -5.3249 0.0022 0.0036 0.0045 11.3781 Low frequencies --- 162.6435 200.0775 200.6348 Diagonal vibrational polarizability: 0.9122629 0.9123254 0.9923965 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 162.6395 200.0772 200.6336 Red. masses -- 1.0178 1.0381 1.0382 Frc consts -- 0.0159 0.0245 0.0246 IR Inten -- 0.0000 0.0598 0.0598 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 6 -0.02 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.03 3 1 0.18 -0.08 0.26 0.25 -0.10 0.34 -0.15 0.07 -0.13 4 1 0.12 0.15 -0.26 0.18 0.21 -0.28 -0.11 -0.12 0.23 5 1 -0.34 -0.08 0.00 -0.37 -0.11 0.02 0.23 0.02 0.03 6 6 0.00 0.02 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 7 1 -0.15 -0.11 0.26 -0.01 0.00 -0.05 -0.25 -0.19 0.36 8 1 0.07 -0.18 -0.26 0.00 0.00 -0.06 0.10 -0.30 -0.36 9 1 0.10 0.33 0.00 0.04 0.00 -0.04 0.13 0.43 0.00 10 6 0.01 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 11 1 -0.02 0.19 0.27 0.03 -0.27 -0.29 0.02 -0.15 -0.22 12 1 -0.19 0.03 -0.27 0.27 -0.06 0.34 0.15 -0.03 0.12 13 1 0.24 -0.26 0.00 -0.25 0.30 0.02 -0.17 0.13 -0.03 4 5 6 A A A Frequencies -- 255.6262 255.8386 285.4119 Red. masses -- 2.5378 2.5385 2.8080 Frc consts -- 0.0977 0.0979 0.1348 IR Inten -- 0.0810 0.0821 0.0184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.05 0.00 -0.05 -0.08 0.00 0.00 0.00 0.17 2 6 0.15 0.12 -0.04 0.18 -0.05 0.04 -0.03 0.13 -0.10 3 1 0.26 -0.04 -0.15 0.28 -0.17 0.00 -0.01 0.04 -0.25 4 1 0.18 0.29 0.01 0.21 0.14 0.15 -0.01 0.04 -0.25 5 1 0.22 0.20 -0.04 0.28 -0.09 0.04 -0.09 0.40 -0.08 6 6 -0.14 -0.02 0.06 0.04 0.23 0.01 0.12 -0.04 -0.10 7 1 -0.17 -0.03 0.08 0.29 0.25 0.13 0.04 -0.01 -0.25 8 1 -0.06 -0.07 0.13 -0.14 0.39 -0.08 0.04 -0.01 -0.25 9 1 -0.22 -0.02 0.05 0.05 0.35 0.01 0.39 -0.12 -0.08 10 6 0.13 -0.19 -0.02 -0.14 -0.03 -0.06 -0.09 -0.09 -0.10 11 1 0.04 -0.41 0.07 -0.09 0.05 -0.13 -0.03 -0.03 -0.25 12 1 0.37 -0.10 -0.13 -0.18 -0.04 -0.07 -0.03 -0.03 -0.25 13 1 0.19 -0.29 -0.01 -0.22 -0.07 -0.05 -0.30 -0.28 -0.08 7 8 9 A A A Frequencies -- 624.4296 704.7361 704.9985 Red. masses -- 4.9160 6.1101 6.1121 Frc consts -- 1.1293 1.7879 1.7898 IR Inten -- 2.3446 1.1291 1.1296 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.16 0.19 0.00 0.19 -0.16 0.00 2 6 0.07 -0.28 -0.11 0.08 -0.23 -0.11 -0.05 0.31 0.14 3 1 0.04 -0.28 -0.16 -0.05 -0.04 -0.03 -0.08 0.36 0.17 4 1 0.09 -0.27 -0.16 0.07 -0.34 -0.16 -0.09 0.11 0.08 5 1 0.02 -0.09 -0.09 -0.01 -0.16 -0.10 -0.08 0.19 0.13 6 6 -0.28 0.08 -0.11 -0.14 0.08 -0.07 -0.35 0.09 -0.16 7 1 -0.26 0.11 -0.16 -0.30 0.06 -0.14 -0.18 0.11 -0.11 8 1 -0.28 0.06 -0.16 0.04 -0.07 0.01 -0.35 0.09 -0.18 9 1 -0.09 0.03 -0.09 -0.11 -0.02 -0.07 -0.22 0.09 -0.15 10 6 0.21 0.20 -0.11 -0.29 -0.27 0.18 -0.01 -0.06 0.02 11 1 0.22 0.18 -0.16 -0.26 -0.20 0.17 0.08 0.15 -0.06 12 1 0.19 0.21 -0.16 -0.17 -0.23 0.15 -0.20 -0.13 0.10 13 1 0.07 0.06 -0.09 -0.18 -0.18 0.17 -0.06 0.02 0.02 10 11 12 A A A Frequencies -- 917.8896 958.4772 958.7427 Red. masses -- 1.1574 1.1711 1.1711 Frc consts -- 0.5745 0.6339 0.6342 IR Inten -- 0.0000 1.1210 1.1216 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 2 6 -0.07 -0.02 0.00 -0.03 -0.02 0.04 0.02 -0.02 0.08 3 1 0.17 -0.32 -0.12 0.07 -0.22 -0.18 -0.05 -0.10 -0.23 4 1 0.01 0.37 0.12 0.04 0.09 -0.06 0.08 -0.22 -0.29 5 1 0.17 0.04 0.00 0.03 0.26 0.06 -0.16 0.49 0.13 6 6 0.02 0.06 0.00 -0.03 -0.02 0.05 0.02 -0.03 -0.07 7 1 -0.37 0.01 -0.12 0.06 0.05 -0.10 0.23 -0.09 0.27 8 1 0.31 -0.19 0.12 -0.23 0.08 -0.22 0.07 0.06 0.20 9 1 -0.05 -0.17 0.00 0.33 -0.02 0.08 -0.44 0.19 -0.12 10 6 0.05 -0.05 0.00 -0.03 -0.02 -0.08 0.02 -0.03 -0.01 11 1 0.19 0.31 -0.12 -0.17 -0.09 0.29 0.08 0.15 -0.05 12 1 -0.32 -0.17 0.12 -0.08 -0.15 0.28 -0.16 -0.10 0.09 13 1 -0.12 0.13 0.00 0.42 0.38 -0.14 -0.03 0.10 -0.01 13 14 15 A A A Frequencies -- 1071.3408 1071.3995 1076.4962 Red. masses -- 1.3306 1.3302 1.3696 Frc consts -- 0.8998 0.8996 0.9351 IR Inten -- 11.3055 11.2957 11.9158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 0.00 0.03 0.04 0.00 0.00 0.00 -0.06 2 6 0.07 0.02 -0.04 -0.09 -0.01 -0.03 0.01 -0.03 0.08 3 1 -0.13 0.34 0.17 0.16 -0.27 -0.04 -0.03 -0.14 -0.22 4 1 -0.03 -0.27 -0.02 -0.03 0.40 0.17 0.09 -0.11 -0.22 5 1 -0.12 -0.21 -0.05 0.21 -0.11 -0.05 -0.09 0.41 0.12 6 6 -0.02 -0.03 0.05 -0.03 -0.11 -0.02 -0.03 0.01 0.08 7 1 0.10 0.03 -0.05 0.47 -0.05 0.17 -0.10 0.09 -0.22 8 1 -0.20 0.07 -0.14 -0.37 0.23 -0.10 -0.14 -0.02 -0.22 9 1 0.24 0.01 0.07 -0.01 0.24 -0.02 0.40 -0.12 0.12 10 6 0.08 -0.08 -0.01 0.02 -0.01 0.05 0.02 0.02 0.08 11 1 0.25 0.38 -0.12 0.12 0.11 -0.13 0.13 0.05 -0.22 12 1 -0.41 -0.25 0.16 -0.05 0.02 -0.07 0.06 0.13 -0.22 13 1 -0.13 0.20 -0.01 -0.20 -0.12 0.07 -0.31 -0.29 0.12 16 17 18 A A A Frequencies -- 1371.3887 1371.4986 1408.3161 Red. masses -- 1.1460 1.1459 1.1502 Frc consts -- 1.2698 1.2699 1.3441 IR Inten -- 0.5120 0.5052 1.8078 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.02 0.02 -0.07 -0.03 0.01 -0.06 -0.03 3 1 0.11 -0.16 -0.13 -0.21 0.30 0.20 -0.17 0.24 0.17 4 1 -0.03 -0.20 -0.11 0.06 0.36 0.22 0.05 0.29 0.17 5 1 0.03 -0.22 -0.01 -0.10 0.38 0.02 -0.07 0.31 0.01 6 6 0.04 -0.01 0.02 0.07 -0.02 0.03 -0.06 0.02 -0.03 7 1 -0.21 -0.02 -0.11 -0.35 -0.03 -0.21 0.29 0.03 0.17 8 1 -0.16 0.13 -0.13 -0.28 0.22 -0.20 0.23 -0.18 0.17 9 1 -0.23 0.05 -0.01 -0.36 0.12 -0.02 0.30 -0.09 0.01 10 6 0.06 0.06 -0.04 0.00 0.00 0.00 0.04 0.04 -0.03 11 1 -0.17 -0.37 0.24 0.00 0.01 0.01 -0.12 -0.27 0.17 12 1 -0.39 -0.15 0.24 0.00 0.00 -0.02 -0.27 -0.11 0.17 13 1 -0.33 -0.30 0.02 -0.01 0.02 0.00 -0.23 -0.21 0.01 19 20 21 A A A Frequencies -- 1451.5741 1464.6091 1464.6717 Red. masses -- 1.0515 1.0479 1.0479 Frc consts -- 1.3054 1.3244 1.3245 IR Inten -- 0.0006 9.8838 10.1246 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.00 0.01 -0.01 0.02 0.00 0.01 -0.04 3 1 0.02 0.07 0.27 -0.19 0.09 -0.21 0.31 -0.18 0.26 4 1 0.05 -0.05 -0.27 0.11 0.18 -0.13 -0.21 -0.28 0.31 5 1 0.41 0.10 0.00 -0.02 -0.17 0.00 -0.10 0.26 0.00 6 6 0.01 0.03 0.00 -0.01 0.01 0.02 -0.01 0.00 0.04 7 1 0.05 -0.06 0.27 0.18 0.10 -0.12 0.30 0.19 -0.31 8 1 -0.07 -0.02 -0.27 0.07 -0.19 -0.20 0.16 -0.33 -0.27 9 1 -0.12 -0.40 0.00 -0.17 -0.01 0.00 -0.25 0.11 0.00 10 6 0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 11 1 -0.07 -0.01 0.27 -0.01 0.41 0.33 -0.01 0.00 0.05 12 1 0.02 0.07 -0.27 0.41 -0.04 0.33 0.01 0.01 -0.04 13 1 -0.29 0.31 0.00 -0.23 -0.22 0.00 -0.05 0.05 0.00 22 23 24 A A A Frequencies -- 1472.4774 1472.6613 1485.0725 Red. masses -- 1.0448 1.0449 1.0431 Frc consts -- 1.3347 1.3351 1.3555 IR Inten -- 24.9516 25.1487 42.1227 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.00 0.01 -0.03 3 1 0.04 0.07 0.28 0.00 -0.10 -0.26 0.26 -0.14 0.23 4 1 0.03 -0.07 -0.20 -0.08 0.06 0.33 -0.17 -0.24 0.23 5 1 0.35 0.11 0.00 -0.45 -0.08 0.00 -0.05 0.23 0.00 6 6 0.01 0.02 0.01 0.01 0.04 0.00 0.01 0.00 -0.03 7 1 0.05 -0.01 0.09 0.07 -0.09 0.37 -0.25 -0.15 0.23 8 1 -0.04 -0.04 -0.19 -0.11 0.00 -0.33 -0.13 0.27 0.23 9 1 -0.10 -0.19 0.01 -0.14 -0.52 0.00 0.22 -0.07 0.00 10 6 -0.03 0.03 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.03 11 1 0.11 0.04 -0.37 0.03 -0.03 -0.11 0.00 0.30 0.23 12 1 -0.03 -0.11 0.38 -0.04 0.00 0.01 0.29 -0.02 0.23 13 1 0.39 -0.42 0.00 0.09 -0.03 0.01 -0.17 -0.16 0.00 25 26 27 A A A Frequencies -- 3073.2657 3074.3313 3074.4323 Red. masses -- 1.0286 1.0286 1.0286 Frc consts -- 5.7242 5.7277 5.7280 IR Inten -- 0.4151 3.0956 3.0988 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 3 1 0.23 0.21 -0.11 -0.24 -0.22 0.11 0.21 0.19 -0.10 4 1 -0.29 0.09 -0.11 0.32 -0.10 0.12 -0.26 0.08 -0.09 5 1 0.01 -0.04 0.36 -0.01 0.04 -0.38 0.01 -0.03 0.31 6 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 0.02 7 1 0.06 -0.27 -0.10 -0.02 0.10 0.04 -0.10 0.43 0.15 8 1 0.20 0.19 -0.10 -0.07 -0.06 0.03 -0.32 -0.30 0.15 9 1 -0.03 0.01 0.33 0.01 0.00 -0.11 0.05 -0.02 -0.50 10 6 0.02 0.02 -0.01 0.02 0.02 -0.02 0.01 0.01 0.00 11 1 -0.31 0.10 -0.11 -0.39 0.12 -0.14 -0.11 0.03 -0.04 12 1 0.07 -0.31 -0.11 0.09 -0.39 -0.14 0.03 -0.12 -0.04 13 1 0.03 0.03 0.38 0.04 0.04 0.46 0.01 0.01 0.13 28 29 30 A A A Frequencies -- 3182.5954 3183.6630 3183.6693 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6010 6.6183 6.6183 IR Inten -- 0.0010 8.3593 8.3391 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.01 0.00 -0.07 -0.02 0.00 0.03 0.01 0.00 3 1 0.28 0.27 -0.13 0.35 0.33 -0.17 -0.17 -0.17 0.08 4 1 0.37 -0.12 0.14 0.46 -0.15 0.17 -0.22 0.07 -0.08 5 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 0.02 0.05 0.00 0.00 0.00 0.00 0.02 0.08 0.00 7 1 0.09 -0.37 -0.13 -0.01 0.03 0.01 0.13 -0.53 -0.19 8 1 -0.28 -0.25 0.13 0.03 0.02 -0.01 -0.40 -0.37 0.19 9 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 10 6 0.04 -0.04 0.00 -0.04 0.05 0.00 -0.03 0.03 0.00 11 1 -0.37 0.11 -0.13 0.44 -0.13 0.16 0.28 -0.08 0.10 12 1 -0.08 0.38 0.13 0.10 -0.44 -0.16 0.06 -0.29 -0.10 13 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 3186.3544 3187.2026 3187.3450 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6432 6.6460 6.6465 IR Inten -- 3.0424 1.9091 1.9037 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.05 -0.01 0.02 -0.06 0.00 0.02 -0.05 3 1 0.18 0.16 -0.08 -0.19 -0.18 0.08 -0.15 -0.14 0.06 4 1 -0.23 0.07 -0.08 0.24 -0.07 0.08 0.21 -0.06 0.07 5 1 -0.01 0.04 -0.45 0.01 -0.05 0.49 0.01 -0.04 0.41 6 6 -0.02 0.01 0.04 0.01 0.00 -0.02 -0.03 0.01 0.07 7 1 0.04 -0.20 -0.07 -0.02 0.09 0.03 0.07 -0.34 -0.11 8 1 0.15 0.14 -0.07 -0.07 -0.07 0.03 0.25 0.24 -0.11 9 1 0.03 -0.01 -0.39 -0.02 0.00 0.18 0.06 -0.02 -0.66 10 6 0.02 0.02 0.06 0.02 0.02 0.07 -0.01 0.00 -0.02 11 1 -0.25 0.08 -0.08 -0.29 0.09 -0.09 0.08 -0.02 0.02 12 1 0.06 -0.26 -0.08 0.07 -0.30 -0.10 -0.02 0.07 0.02 13 1 -0.03 -0.03 -0.50 -0.04 -0.04 -0.59 0.01 0.01 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.40732 305.43512 491.96928 X 0.99996 0.00914 0.00000 Y -0.00914 0.99996 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28360 0.28358 0.17606 Rotational constants (GHZ): 5.90929 5.90875 3.66840 Zero-point vibrational energy 303515.7 (Joules/Mol) 72.54200 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.00 287.87 288.67 367.79 368.09 (Kelvin) 410.64 898.41 1013.96 1014.33 1320.64 1379.03 1379.42 1541.42 1541.50 1548.84 1973.12 1973.28 2026.25 2088.49 2107.24 2107.33 2118.56 2118.83 2136.69 4421.74 4423.27 4423.42 4579.04 4580.58 4580.58 4584.45 4585.67 4585.87 Zero-point correction= 0.115603 (Hartree/Particle) Thermal correction to Energy= 0.122219 Thermal correction to Enthalpy= 0.123163 Thermal correction to Gibbs Free Energy= 0.086273 Sum of electronic and zero-point Energies= -517.567672 Sum of electronic and thermal Energies= -517.561055 Sum of electronic and thermal Enthalpies= -517.560111 Sum of electronic and thermal Free Energies= -517.597001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.694 22.432 77.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.332 Vibrational 74.916 16.470 13.370 Vibration 1 0.623 1.888 2.519 Vibration 2 0.638 1.840 2.132 Vibration 3 0.638 1.839 2.127 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.690 Vibration 6 0.683 1.701 1.501 Q Log10(Q) Ln(Q) Total Bot 0.207582D-39 -39.682811 -91.373048 Total V=0 0.309584D+14 13.490779 31.063667 Vib (Bot) 0.101841D-51 -51.992076 -119.716179 Vib (Bot) 1 0.124201D+01 0.094126 0.216733 Vib (Bot) 2 0.996562D+00 -0.001495 -0.003443 Vib (Bot) 3 0.993588D+00 -0.002794 -0.006433 Vib (Bot) 4 0.761450D+00 -0.118358 -0.272530 Vib (Bot) 5 0.760740D+00 -0.118764 -0.273464 Vib (Bot) 6 0.671692D+00 -0.172830 -0.397956 Vib (V=0) 0.151885D+02 1.181514 2.720536 Vib (V=0) 1 0.183888D+01 0.264553 0.609156 Vib (V=0) 2 0.161496D+01 0.208162 0.479310 Vib (V=0) 3 0.161230D+01 0.207446 0.477663 Vib (V=0) 4 0.141094D+01 0.149508 0.344254 Vib (V=0) 5 0.141034D+01 0.149325 0.343833 Vib (V=0) 6 0.133736D+01 0.126248 0.290697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.766857D+05 4.884715 11.247471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027298 0.000010663 -0.000115146 2 6 0.000056110 -0.000212195 -0.000007985 3 1 -0.000015842 0.000069031 0.000021558 4 1 -0.000015126 0.000073237 0.000017961 5 1 0.000002150 -0.000020317 0.000003811 6 6 -0.000197127 0.000052952 -0.000010559 7 1 0.000070388 -0.000020470 0.000018937 8 1 0.000072338 -0.000023908 0.000020621 9 1 -0.000010170 0.000008015 0.000006617 10 6 0.000160503 0.000158678 -0.000011325 11 1 -0.000052200 -0.000052129 0.000020611 12 1 -0.000054069 -0.000049096 0.000022809 13 1 0.000010343 0.000005539 0.000012092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212195 RMS 0.000070019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00166 0.00167 0.00643 0.00644 Eigenvalues --- 0.00997 0.04581 0.04914 0.04972 0.04974 Eigenvalues --- 0.06158 0.06159 0.10053 0.10107 0.10196 Eigenvalues --- 0.10197 0.10486 0.10487 0.14578 0.14581 Eigenvalues --- 0.17289 0.26042 0.29085 0.29103 0.53336 Eigenvalues --- 0.55141 0.55149 0.74621 0.76415 0.76418 Eigenvalues --- 0.86376 0.88729 0.88731 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- first point. 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 8 minutes 16.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 10:29:44 2015.